5-[(3,4-dichlorophenyl)carbamoylamino]-N-[2-(diethylamino)ethyl]-2-pyrrolidin-1-ylbenzamide

C24H31Cl2N5O2 — CID 42660921

About 5-[(3,4-dichlorophenyl)carbamoylamino]-N-[2-(diethylamino)ethyl]-2-pyrrolidin-1-ylbenzamide

5-[(3,4-dichlorophenyl)carbamoylamino]-N-[2-(diethylamino)ethyl]-2-pyrrolidin-1-ylbenzamide (PubChem CID 42660921) has the molecular formula C24H31Cl2N5O2 and a molecular weight of 492.45 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)carbamoylamino]-N-[2-(diethylamino)ethyl]-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

• Compound Name: 5-[(3,4-dichlorophenyl)carbamoylamino]-N-[2-(diethylamino)ethyl]-2-pyrrolidin-1-ylbenzamide
• PubChem CID: 42660921
• Molecular Formula: C24H31Cl2N5O2
• Molecular Weight: 492.45 g/mol
• Exact Mass: 491.19
• IUPAC Name: 5-[(3,4-dichlorophenyl)carbamoylamino]-N-[2-(diethylamino)ethyl]-2-pyrrolidin-1-ylbenzamide
• SMILES: CCN(CC)CCNC(=O)c1cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)ccc1N1CCCC1
• InChI: InChI=1S/C24H31Cl2N5O2/c1-3-30(4-2)14-11-27-23(32)19-15-17(8-10-22(19)31-12-5-6-13-31)28-24(33)29-18-7-9-20(25)21(26)16-18/h7-10,15-16H,3-6,11-14H2,1-2H3,(H,27,32)(H2,28,29,33)
• InChIKey: URODEGRWHQOHGY-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 76.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.45
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)carbamoylamino]-N-[2-(diethylamino)ethyl]-2-pyrrolidin-1-ylbenzamide?

The IUPAC name of 5-[(3,4-dichlorophenyl)carbamoylamino]-N-[2-(diethylamino)ethyl]-2-pyrrolidin-1-ylbenzamide (CID 42660921) is 5-[(3,4-dichlorophenyl)carbamoylamino]-N-[2-(diethylamino)ethyl]-2-pyrrolidin-1-ylbenzamide.

What is the SMILES notation for 5-[(3,4-dichlorophenyl)carbamoylamino]-N-[2-(diethylamino)ethyl]-2-pyrrolidin-1-ylbenzamide?

The canonical SMILES for 5-[(3,4-dichlorophenyl)carbamoylamino]-N-[2-(diethylamino)ethyl]-2-pyrrolidin-1-ylbenzamide is CCN(CC)CCNC(=O)c1cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)ccc1N1CCCC1.

What is the InChIKey of 5-[(3,4-dichlorophenyl)carbamoylamino]-N-[2-(diethylamino)ethyl]-2-pyrrolidin-1-ylbenzamide?

The InChIKey is URODEGRWHQOHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl2N5O2/c1-3-30(4-2)14-11-27-23(32)19-15-17(8-10-22(19)31-12-5-6-13-31)28-24(33)29-18-7-9-20(25)21(26)16-18/h7-10,15-16H,3-6,11-14H2,1-2H3,(H,27,32)(H2,28,29,33).

What are the key properties of 5-[(3,4-dichlorophenyl)carbamoylamino]-N-[2-(diethylamino)ethyl]-2-pyrrolidin-1-ylbenzamide?

5-[(3,4-dichlorophenyl)carbamoylamino]-N-[2-(diethylamino)ethyl]-2-pyrrolidin-1-ylbenzamide has a molecular weight of 492.45 g/mol, XLogP of 5.31, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,4-dichlorophenyl)carbamoylamino]-N-[2-(diethylamino)ethyl]-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 42660921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).